AG00301W

30414-54-1 | Hexanoic acid, 3-oxo-, methyl ester

AG00301W

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CAS Number	30414-54-1
Catalog Number	AG00301W(AGN-PC-0JLNNK)
Chemical Name	Hexanoic acid, 3-oxo-, methyl ester
EC Number	250-185-9
IUPAC Name	methyl 3-oxohexanoate
InChI	InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3
InChI Key	SJPCQNABHNCLPB-UHFFFAOYSA-N
MDL Number	MFCD00040995
Molecular Formula	C7H12O3
Molecular Weight	144.1684
SMILES	CCCC(CC(OC)=O)=O
Synonyms	Methyl 3-oxohexanoate, 30414-54-1, Methyl butyrylacetate, Methyl 3-oxocaproate, Hexanoic acid, 3-oxo-, methyl ester, 3-Oxohexanoic Acid Methyl Ester, Butyrylacetic Acid Methyl Ester, methyl 3-ketohexanoate, 3-oxo-hexanoic acid methyl ester, SJPCQNABHNCLPB-UHFFFAOYSA-N, MFCD00040995, BEM, EINECS 250-185-9, ACMC-1AHMY, EC 250-185-9, AC1L3T8P, KSC497E5T, SCHEMBL647475, AC1Q5H56, CTK3J7259, 3-Ketohexanoic Acid Methyl Ester, DTXSID90184500, KS-000001IB, ZINC5227173, ANW-26866, AKOS000120789, AC-7757, AN-8696, CS-W005176, MCULE-2510974701, RTR-013073, AJ-53658, AK-93760, BP-10847, DS-17874, H417, SC-27187, SY017840, AB0013040, DB-047775, TR-013073, FT-0628709, K0037, ST24031053, MFCD00040995 (97%), Q-201375, I14-60608, F0001-0935, Methyl Butyryl Acetate, C7H12O3, AR-1J5204, C7-H12-O3, CID121700, 31602-26-3,

Complexity	129
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	144.079g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	144.17g/mol
Monoisotopic Mass	144.079g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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